(Z)-N'-hydroxy-4-(1,3-oxazol-5-yl)benzene-1-carboximidamide

• ChemBase ID: 39885
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1coc(c1)c1ccc(/C(=N/O)/N)cc1
• Canonical SMILES: O/N=C(/c1ccc(cc1)c1ocnc1)\N
• InChI: InChI=1S/C10H9N3O2/c11-10(13-14)8-3-1-7(2-4-8)9-5-12-6-15-9/h1-6,14H,(H2,11,13)
• InChIKey: FSHITYCWDSCAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-4-(1,3-oxazol-5-yl)benzene-1-carboximidamide; N'-hydroxy-4-(1,3-oxazol-5-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-4-(1,3-oxazol-5-yl)benzene-1-carboximidamide; N'-hydroxy-4-(1,3-oxazol-5-yl)benzenecarboximidamide
• Synonyms: N'-Hydroxy-4-(1,3-oxazol-5-yl)-benzenecarboximidamide; N-Hydroxy-4-(oxazol-5-yl)benzamidine; N'-Hydroxy-4-(1,3-oxazol-5-yl)benzamidoxime; N'-hydroxy-4-(1,3-oxazol-5-yl)benzenecarboximidamide

Database IDs

• CAS Number: 860649-01-0
• MDL Number: MFCD08276945; MFCD05975004
• PubChem SID: 161003192
• PubChem CID: 5707303

CALCULATED PROPERTIES

• Acid pKa: 9.0302925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3550057
• LogD (pH = 7.4): 0.38844338
• Log P: 0.39965042
• Molar Refractivity: 54.8033 cm^3
• Polarizability: 21.640442 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205 °C; 203-205°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%